4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C20H17N5O5S — CID 169327970

IUPAC4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(OC)nc(CSc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)n1
InChIInChI=1S/C20H17N5O5S/c1-29-14-8-15(30-2)23-13(22-14)9-31-11-5-3-10(4-6-11)25-16(26)7-12-17(18(25)21)20(28)24-19(12)27/h3-8H,9,21H2,1-2H3,(H,24,27,28)
InChIKeyYTDUXUANRUKSAE-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.40
Rot. Bonds6

About 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327970) has the molecular formula C20H17N5O5S and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327970
Molecular FormulaC20H17N5O5S
Molecular Weight439.45 g/mol
Exact Mass439.10
IUPAC Name4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCOc1cc(OC)nc(CSc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)n1
InChIInChI=1S/C20H17N5O5S/c1-29-14-8-15(30-2)23-13(22-14)9-31-11-5-3-10(4-6-11)25-16(26)7-12-17(18(25)21)20(28)24-19(12)27/h3-8H,9,21H2,1-2H3,(H,24,27,28)
InChIKeyYTDUXUANRUKSAE-UHFFFAOYSA-N
XLogP1.40
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,3-dimethylquinoxalin-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330627
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
4-amino-5-(3-ethynyl-4-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329261
4-amino-5-[4-(2-methylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327270
4-amino-5-(3-fluoroquinolin-7-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329246
ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
4-amino-5-(1-methylindol-6-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328611
4-amino-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329749
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327970) is 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is COc1cc(OC)nc(CSc2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)n1.
What is the InChIKey of 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is YTDUXUANRUKSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5S/c1-29-14-8-15(30-2)23-13(22-14)9-31-11-5-3-10(4-6-11)25-16(26)7-12-17(18(25)21)20(28)24-19(12)27/h3-8H,9,21H2,1-2H3,(H,24,27,28).
What are the key properties of 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 439.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[(4,6-dimethoxypyrimidin-2-yl)methylsulfanyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).